REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wrq_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.605 176.600 0.008 0.000 0.000 19 K CA 0.000 56.291 56.287 0.008 0.000 0.000 19 K CB 0.000 32.504 32.500 0.006 0.000 0.000 20 A N 3.077 125.902 122.820 0.008 0.000 2.880 20 A HA 0.417 4.737 4.320 -0.000 0.000 0.328 20 A C -0.870 176.724 177.584 0.016 0.000 1.440 20 A CA -0.459 51.582 52.037 0.007 0.000 1.068 20 A CB -0.068 18.932 19.000 -0.000 0.000 1.163 20 A HN 0.194 nan 8.150 nan 0.000 0.510 21 K N 2.026 122.438 120.400 0.020 0.000 2.320 21 K HA -0.028 4.292 4.320 -0.000 0.000 0.269 21 K C 1.308 177.934 176.600 0.043 0.000 1.182 21 K CA 0.127 56.433 56.287 0.032 0.000 1.190 21 K CB -0.009 32.508 32.500 0.029 0.000 0.850 21 K HN 0.447 nan 8.250 nan 0.000 0.467 22 V N 2.849 122.804 119.914 0.068 0.000 2.511 22 V HA -0.305 3.815 4.120 -0.000 0.000 0.257 22 V C 2.391 178.551 176.094 0.111 0.000 1.088 22 V CA 2.071 64.431 62.300 0.100 0.000 1.098 22 V CB -0.609 31.343 31.823 0.214 0.000 0.674 22 V HN 0.732 nan 8.190 nan 0.000 0.470 23 K N 0.358 120.829 120.400 0.117 0.000 2.283 23 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 23 K C 2.067 178.699 176.600 0.054 0.000 1.048 23 K CA 1.238 57.600 56.287 0.124 0.000 0.948 23 K CB -0.146 32.433 32.500 0.131 0.000 0.742 23 K HN 0.485 nan 8.250 nan 0.000 0.458 24 A N 0.384 123.220 122.820 0.027 0.000 1.975 24 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 24 A C 1.656 179.220 177.584 -0.034 0.000 1.170 24 A CA 1.200 53.240 52.037 0.006 0.000 0.656 24 A CB -0.475 18.530 19.000 0.009 0.000 0.821 24 A HN 0.333 nan 8.150 nan 0.000 0.449 25 T N 0.667 115.188 114.554 -0.055 0.000 3.582 25 T HA 0.268 4.618 4.350 -0.000 0.000 0.261 25 T C 0.074 174.677 174.700 -0.162 0.000 1.195 25 T CA 0.760 62.802 62.100 -0.096 0.000 1.002 25 T CB -0.972 67.834 68.868 -0.104 0.000 0.973 25 T HN 0.296 nan 8.240 nan 0.000 0.569 26 L N -1.629 119.497 121.223 -0.162 0.000 2.720 26 L HA 0.647 4.987 4.340 -0.000 0.000 0.261 26 L C 0.524 177.336 176.870 -0.097 0.000 1.046 26 L CA -1.317 53.391 54.840 -0.221 0.000 0.886 26 L CB 1.748 43.488 42.059 -0.532 0.000 1.493 26 L HN 0.172 nan 8.230 nan 0.000 0.407 27 G N -0.683 108.087 108.800 -0.049 0.000 2.857 27 G HA2 0.469 4.429 3.960 -0.000 0.000 0.217 27 G HA3 0.469 4.429 3.960 -0.000 0.000 0.217 27 G C -0.941 174.060 174.900 0.168 0.000 1.357 27 G CA -0.545 44.582 45.100 0.045 0.000 1.033 27 G HN 0.601 nan 8.290 nan 0.000 0.571 28 E N 0.083 120.375 120.200 0.154 0.000 2.606 28 E HA 0.319 4.669 4.350 -0.000 0.000 0.248 28 E C -0.691 176.076 176.600 0.279 0.000 1.005 28 E CA 0.631 57.142 56.400 0.185 0.000 0.946 28 E CB -0.075 29.680 29.700 0.091 0.000 0.928 28 E HN 0.411 nan 8.360 nan 0.000 0.494 29 F N -0.173 119.786 119.950 0.016 0.000 2.631 29 F HA 0.419 4.946 4.527 -0.000 0.000 0.308 29 F C -0.913 174.902 175.800 0.025 0.000 1.097 29 F CA -1.569 56.441 58.000 0.017 0.000 0.952 29 F CB 1.525 40.539 39.000 0.023 0.000 1.307 29 F HN 0.105 nan 8.300 nan 0.000 0.450 30 D N 3.642 123.985 120.400 -0.096 0.000 2.264 30 D HA 0.243 4.883 4.640 -0.000 0.000 0.250 30 D C -0.010 176.161 176.300 -0.215 0.000 1.113 30 D CA -0.255 53.628 54.000 -0.195 0.000 0.871 30 D CB 1.719 42.478 40.800 -0.068 0.000 1.167 30 D HN 0.856 nan 8.370 nan 0.000 0.447 31 L N 2.076 123.124 121.223 -0.292 0.000 3.154 31 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 31 L C 0.690 177.540 176.870 -0.034 0.000 1.300 31 L CA -0.589 54.178 54.840 -0.122 0.000 1.028 31 L CB 0.565 42.496 42.059 -0.213 0.000 1.412 31 L HN 0.164 nan 8.230 nan 0.000 0.564 32 R N -0.479 120.010 120.500 -0.019 0.000 2.470 32 R HA 0.156 4.496 4.340 -0.000 0.000 0.210 32 R C 0.310 176.648 176.300 0.064 0.000 0.873 32 R CA 0.010 56.128 56.100 0.030 0.000 1.015 32 R CB 0.263 30.567 30.300 0.006 0.000 1.348 32 R HN 0.341 nan 8.270 nan 0.000 0.650 33 D N 1.373 121.761 120.400 -0.021 0.000 2.380 33 D HA -0.101 4.539 4.640 -0.000 0.000 0.270 33 D C 0.491 176.714 176.300 -0.128 0.000 1.363 33 D CA -0.016 53.892 54.000 -0.154 0.000 1.057 33 D CB 0.035 40.748 40.800 -0.145 0.000 1.096 33 D HN 0.396 nan 8.370 nan 0.000 0.524 34 Y N 1.820 122.133 120.300 0.023 0.000 2.716 34 Y HA -0.002 4.548 4.550 0.000 0.000 0.302 34 Y C 1.681 177.592 175.900 0.018 0.000 1.160 34 Y CA 0.368 58.480 58.100 0.020 0.000 1.362 34 Y CB -0.273 38.191 38.460 0.008 0.000 0.988 34 Y HN 0.192 nan 8.280 nan 0.000 0.546 35 R N 0.767 121.112 120.500 -0.258 0.000 2.167 35 R HA 0.040 4.380 4.340 -0.000 0.000 0.201 35 R C 0.289 176.556 176.300 -0.054 0.000 1.024 35 R CA 0.535 56.562 56.100 -0.122 0.000 1.053 35 R CB -0.172 29.994 30.300 -0.223 0.000 0.987 35 R HN 0.485 nan 8.270 nan 0.000 0.493 36 N N 2.065 120.729 118.700 -0.061 0.000 2.814 36 N HA -0.056 4.684 4.740 -0.000 0.000 0.304 36 N C 1.221 176.725 175.510 -0.010 0.000 1.211 36 N CA 0.050 53.084 53.050 -0.028 0.000 1.158 36 N CB 0.401 38.876 38.487 -0.019 0.000 1.458 36 N HN 0.023 nan 8.380 nan 0.000 0.519 37 V N -0.963 118.947 119.914 -0.007 0.000 2.363 37 V HA -0.376 3.744 4.120 -0.000 0.000 0.254 37 V C 1.853 177.926 176.094 -0.034 0.000 1.074 37 V CA 1.792 64.088 62.300 -0.006 0.000 1.069 37 V CB -0.354 31.466 31.823 -0.005 0.000 0.659 37 V HN 0.394 nan 8.190 nan 0.000 0.455 38 E N 0.738 120.913 120.200 -0.042 0.000 2.108 38 E HA -0.203 4.147 4.350 -0.000 0.000 0.203 38 E C 2.331 178.864 176.600 -0.112 0.000 1.022 38 E CA 2.089 58.450 56.400 -0.067 0.000 0.823 38 E CB -0.897 28.771 29.700 -0.054 0.000 0.744 38 E HN 0.673 nan 8.360 nan 0.000 0.456 39 V N 1.422 121.276 119.914 -0.100 0.000 2.283 39 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 39 V C 2.640 178.570 176.094 -0.272 0.000 1.039 39 V CA 1.333 63.529 62.300 -0.175 0.000 1.016 39 V CB -0.665 31.140 31.823 -0.031 0.000 0.650 39 V HN 0.147 nan 8.190 nan 0.000 0.449 40 L N -0.214 120.956 121.223 -0.088 0.000 1.971 40 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 40 L C 2.599 179.421 176.870 -0.079 0.000 1.072 40 L CA 1.869 56.711 54.840 0.003 0.000 0.758 40 L CB -0.795 41.324 42.059 0.100 0.000 0.889 40 L HN 0.257 nan 8.230 nan 0.000 0.433 41 K N 0.397 120.753 120.400 -0.073 0.000 2.277 41 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 41 K C 1.709 178.250 176.600 -0.099 0.000 1.044 41 K CA 1.431 57.681 56.287 -0.063 0.000 0.932 41 K CB -0.272 32.190 32.500 -0.063 0.000 0.726 41 K HN 0.095 nan 8.250 nan 0.000 0.473 42 R N -0.845 119.507 120.500 -0.245 0.000 2.752 42 R HA 0.135 4.475 4.340 -0.000 0.000 0.279 42 R C -0.479 175.667 176.300 -0.256 0.000 1.212 42 R CA -0.063 55.869 56.100 -0.279 0.000 1.169 42 R CB -0.140 29.927 30.300 -0.389 0.000 1.286 42 R HN 0.128 nan 8.270 nan 0.000 0.564 43 F N 0.706 120.649 119.950 -0.013 0.000 2.688 43 F HA 0.274 4.801 4.527 -0.000 0.000 0.376 43 F C -1.100 174.700 175.800 -0.001 0.000 1.428 43 F CA -0.792 57.207 58.000 -0.001 0.000 1.156 43 F CB 0.973 39.984 39.000 0.017 0.000 1.141 43 F HN -0.085 nan 8.300 nan 0.000 0.521 44 L N -0.304 121.021 121.223 0.169 0.000 2.676 44 L HA 0.203 4.543 4.340 -0.000 0.000 0.262 44 L C 1.070 177.980 176.870 0.067 0.000 0.965 44 L CA -0.464 54.434 54.840 0.097 0.000 0.920 44 L CB 1.478 43.578 42.059 0.069 0.000 1.260 44 L HN 0.167 nan 8.230 nan 0.000 0.422 45 S N 1.547 117.283 115.700 0.059 0.000 2.337 45 S HA -0.380 4.090 4.470 -0.000 0.000 0.399 45 S C 1.188 175.808 174.600 0.034 0.000 1.134 45 S CA 2.363 60.589 58.200 0.043 0.000 2.090 45 S CB -0.259 62.962 63.200 0.034 0.000 1.665 45 S HN 0.872 nan 8.310 nan 0.000 0.502 46 E N -2.253 117.965 120.200 0.031 0.000 1.376 46 E HA 0.016 4.366 4.350 -0.000 0.000 0.202 46 E C 0.649 177.265 176.600 0.026 0.000 0.934 46 E CA 0.858 57.272 56.400 0.024 0.000 0.997 46 E CB -0.533 29.178 29.700 0.019 0.000 4.505 46 E HN 0.608 nan 8.360 nan 0.000 0.688 47 T N -0.283 114.289 114.554 0.030 0.000 3.145 47 T HA 0.339 4.689 4.350 -0.000 0.000 0.255 47 T C 1.205 175.930 174.700 0.042 0.000 1.039 47 T CA 0.824 62.944 62.100 0.034 0.000 0.928 47 T CB 0.722 69.609 68.868 0.032 0.000 1.029 47 T HN 0.366 nan 8.240 nan 0.000 0.554 48 G N 2.552 111.376 108.800 0.040 0.000 2.320 48 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 48 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 48 G C 0.186 175.111 174.900 0.041 0.000 1.033 48 G CA -0.364 44.760 45.100 0.041 0.000 0.620 48 G HN 0.528 nan 8.290 nan 0.000 0.517 49 K N 1.863 122.289 120.400 0.043 0.000 2.405 49 K HA 0.112 4.432 4.320 -0.000 0.000 0.273 49 K C 0.856 177.477 176.600 0.035 0.000 1.116 49 K CA -0.083 56.227 56.287 0.038 0.000 1.155 49 K CB 0.326 32.847 32.500 0.034 0.000 0.858 49 K HN 0.271 nan 8.250 nan 0.000 0.477 50 I N 5.387 125.975 120.570 0.029 0.000 3.289 50 I HA -0.173 3.997 4.170 -0.000 0.000 0.295 50 I C 0.830 176.952 176.117 0.009 0.000 1.170 50 I CA 0.617 61.929 61.300 0.021 0.000 1.643 50 I CB -1.700 36.301 38.000 0.003 0.000 1.567 50 I HN 0.518 nan 8.210 nan 0.000 0.760 51 L N 8.082 129.321 121.223 0.027 0.000 2.749 51 L HA -0.128 4.212 4.340 -0.000 0.000 0.313 51 L C -1.585 175.272 176.870 -0.021 0.000 1.251 51 L CA -0.304 54.546 54.840 0.017 0.000 0.867 51 L CB -0.466 41.625 42.059 0.054 0.000 1.122 51 L HN 0.432 nan 8.230 nan 0.000 0.513 52 P HA 0.168 nan 4.420 nan 0.000 0.284 52 P C -0.045 177.238 177.300 -0.028 0.000 1.253 52 P CA -0.597 62.490 63.100 -0.021 0.000 0.800 52 P CB 1.048 32.744 31.700 -0.007 0.000 0.961 53 R N 1.715 122.193 120.500 -0.037 0.000 2.174 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.253 53 R C 1.728 178.019 176.300 -0.015 0.000 1.165 53 R CA 1.498 57.578 56.100 -0.035 0.000 0.984 53 R CB -0.382 29.901 30.300 -0.029 0.000 0.873 53 R HN 0.520 nan 8.270 nan 0.000 0.456 54 R N 0.223 120.718 120.500 -0.009 0.000 2.416 54 R HA -0.055 4.285 4.340 -0.000 0.000 0.205 54 R C 1.316 177.619 176.300 0.006 0.000 1.150 54 R CA 0.455 56.555 56.100 -0.000 0.000 1.139 54 R CB 0.020 30.320 30.300 0.001 0.000 0.861 54 R HN 0.165 nan 8.270 nan 0.000 0.480 55 R N -1.931 118.573 120.500 0.008 0.000 3.643 55 R HA -0.050 4.290 4.340 -0.000 0.000 0.069 55 R C 1.865 178.185 176.300 0.034 0.000 0.766 55 R CA 1.350 57.464 56.100 0.022 0.000 2.179 55 R CB -0.566 29.751 30.300 0.027 0.000 1.514 55 R HN 0.270 nan 8.270 nan 0.000 0.455 56 T N -0.993 113.571 114.554 0.017 0.000 2.946 56 T HA -0.047 4.303 4.350 -0.000 0.000 0.271 56 T C 1.398 176.119 174.700 0.034 0.000 1.104 56 T CA 1.951 64.062 62.100 0.020 0.000 1.114 56 T CB -0.299 68.485 68.868 -0.140 0.000 0.867 56 T HN 0.552 nan 8.240 nan 0.000 0.513 57 G N 0.870 109.682 108.800 0.019 0.000 2.180 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 57 G C 0.146 175.061 174.900 0.025 0.000 0.989 57 G CA 0.666 45.781 45.100 0.026 0.000 0.692 57 G HN 0.657 nan 8.290 nan 0.000 0.526 58 L N 0.230 121.453 121.223 0.000 0.000 2.553 58 L HA 0.607 4.947 4.340 -0.000 0.000 0.185 58 L C 1.405 178.270 176.870 -0.008 0.000 1.137 58 L CA 0.572 55.410 54.840 -0.003 0.000 0.919 58 L CB 0.430 42.454 42.059 -0.058 0.000 1.560 58 L HN 0.530 nan 8.230 nan 0.000 0.515 59 S N -1.629 114.061 115.700 -0.016 0.000 2.627 59 S HA 0.665 5.135 4.470 -0.000 0.000 0.283 59 S C 0.338 174.924 174.600 -0.023 0.000 1.127 59 S CA -0.375 57.816 58.200 -0.014 0.000 0.863 59 S CB 1.355 64.551 63.200 -0.006 0.000 1.121 59 S HN 0.763 nan 8.310 nan 0.000 0.479 60 A N 2.531 125.339 122.820 -0.019 0.000 2.182 60 A HA -0.319 4.001 4.320 -0.000 0.000 0.235 60 A C 2.016 179.585 177.584 -0.025 0.000 1.757 60 A CA 2.721 54.746 52.037 -0.020 0.000 0.923 60 A CB -1.798 17.193 19.000 -0.015 0.000 0.784 60 A HN 1.056 nan 8.150 nan 0.000 0.514 61 K N -0.425 119.962 120.400 -0.023 0.000 2.077 61 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 61 K C 2.009 178.588 176.600 -0.035 0.000 1.051 61 K CA 2.250 58.521 56.287 -0.026 0.000 0.929 61 K CB -0.336 32.150 32.500 -0.024 0.000 0.715 61 K HN 0.720 nan 8.250 nan 0.000 0.451 62 E N 0.188 120.365 120.200 -0.039 0.000 2.033 62 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 62 E C 2.130 178.691 176.600 -0.066 0.000 1.011 62 E CA 1.613 57.981 56.400 -0.052 0.000 0.815 62 E CB -0.180 29.495 29.700 -0.041 0.000 0.755 62 E HN 0.310 nan 8.360 nan 0.000 0.451 63 Q N 0.935 120.695 119.800 -0.066 0.000 2.389 63 Q HA -0.185 4.155 4.340 -0.000 0.000 0.213 63 Q C 1.667 177.626 176.000 -0.069 0.000 0.989 63 Q CA 1.381 57.134 55.803 -0.083 0.000 0.891 63 Q CB 0.033 28.731 28.738 -0.066 0.000 0.923 63 Q HN 0.154 nan 8.270 nan 0.000 0.455 64 R N -0.515 119.955 120.500 -0.051 0.000 2.046 64 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 64 R C 2.414 178.693 176.300 -0.034 0.000 1.179 64 R CA 1.302 57.380 56.100 -0.037 0.000 0.952 64 R CB -0.704 29.579 30.300 -0.027 0.000 0.843 64 R HN 0.419 nan 8.270 nan 0.000 0.439 65 I N 0.905 121.455 120.570 -0.033 0.000 2.143 65 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 65 I C 2.473 178.581 176.117 -0.015 0.000 1.068 65 I CA 1.366 62.653 61.300 -0.022 0.000 1.326 65 I CB -0.844 37.136 38.000 -0.033 0.000 1.028 65 I HN 0.100 nan 8.210 nan 0.000 0.412 66 L N 1.906 123.106 121.223 -0.038 0.000 1.963 66 L HA -0.247 4.093 4.340 -0.000 0.000 0.220 66 L C 2.804 179.665 176.870 -0.016 0.000 1.076 66 L CA 2.566 57.385 54.840 -0.037 0.000 0.772 66 L CB -1.070 40.901 42.059 -0.148 0.000 0.892 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 A N -0.866 121.932 122.820 -0.037 0.000 1.873 67 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 67 A C 2.371 179.951 177.584 -0.007 0.000 1.193 67 A CA 2.307 54.331 52.037 -0.021 0.000 0.629 67 A CB -0.822 18.163 19.000 -0.025 0.000 0.826 67 A HN 0.481 nan 8.150 nan 0.000 0.447 68 K N -0.367 120.030 120.400 -0.005 0.000 2.127 68 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 68 K C 2.155 178.760 176.600 0.009 0.000 1.047 68 K CA 2.511 58.797 56.287 -0.000 0.000 0.927 68 K CB -0.590 31.910 32.500 -0.000 0.000 0.716 68 K HN 0.749 nan 8.250 nan 0.000 0.450 69 T N -1.946 112.629 114.554 0.035 0.000 2.866 69 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 69 T C 1.996 176.732 174.700 0.060 0.000 1.033 69 T CA 0.907 63.053 62.100 0.077 0.000 1.145 69 T CB -0.557 68.396 68.868 0.141 0.000 0.866 69 T HN 0.141 nan 8.240 nan 0.000 0.434 70 I N 2.034 122.636 120.570 0.053 0.000 2.103 70 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 70 I C 2.815 178.907 176.117 -0.042 0.000 1.036 70 I CA 2.086 63.403 61.300 0.027 0.000 1.300 70 I CB -0.518 37.497 38.000 0.024 0.000 1.010 70 I HN 0.280 nan 8.210 nan 0.000 0.406 71 K N 0.527 120.898 120.400 -0.047 0.000 2.015 71 K HA -0.260 4.060 4.320 -0.000 0.000 0.220 71 K C 2.221 178.768 176.600 -0.089 0.000 1.055 71 K CA 1.943 58.182 56.287 -0.080 0.000 0.951 71 K CB -0.425 32.059 32.500 -0.026 0.000 0.725 71 K HN 0.295 nan 8.250 nan 0.000 0.449 72 R N 0.272 120.742 120.500 -0.051 0.000 2.134 72 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 72 R C 2.474 178.739 176.300 -0.060 0.000 1.143 72 R CA 1.704 57.759 56.100 -0.075 0.000 0.957 72 R CB -0.580 29.651 30.300 -0.115 0.000 0.867 72 R HN 0.328 nan 8.270 nan 0.000 0.441 73 A N 0.878 123.695 122.820 -0.005 0.000 1.902 73 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 73 A C 2.079 179.612 177.584 -0.084 0.000 1.181 73 A CA 1.231 53.281 52.037 0.021 0.000 0.623 73 A CB -0.434 18.602 19.000 0.059 0.000 0.818 73 A HN 0.235 nan 8.150 nan 0.000 0.443 74 R N -0.674 119.698 120.500 -0.214 0.000 2.185 74 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 74 R C 1.855 177.887 176.300 -0.445 0.000 1.159 74 R CA 1.612 57.399 56.100 -0.521 0.000 0.988 74 R CB -0.427 29.329 30.300 -0.906 0.000 0.871 74 R HN 0.624 nan 8.270 nan 0.000 0.458 75 I N 0.100 120.574 120.570 -0.160 0.000 2.235 75 I HA -0.222 3.948 4.170 -0.000 0.000 0.241 75 I C 1.453 177.606 176.117 0.061 0.000 1.085 75 I CA 0.648 61.984 61.300 0.061 0.000 1.378 75 I CB -0.108 37.922 38.000 0.051 0.000 1.076 75 I HN 0.129 nan 8.210 nan 0.000 0.415 76 L N 1.189 122.424 121.223 0.020 0.000 2.721 76 L HA -0.052 4.288 4.340 -0.000 0.000 0.241 76 L C 1.858 178.757 176.870 0.049 0.000 1.168 76 L CA 1.473 56.338 54.840 0.042 0.000 0.866 76 L CB -2.157 39.939 42.059 0.062 0.000 0.996 76 L HN 0.576 nan 8.230 nan 0.000 0.451 77 G N -0.451 108.376 108.800 0.045 0.000 2.228 77 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.270 77 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.270 77 G C 1.313 176.228 174.900 0.025 0.000 0.976 77 G CA 0.781 45.914 45.100 0.055 0.000 0.636 77 G HN 0.428 nan 8.290 nan 0.000 0.542 78 L N -0.941 120.294 121.223 0.020 0.000 2.043 78 L HA 0.091 4.431 4.340 -0.000 0.000 0.212 78 L C 1.742 178.612 176.870 -0.001 0.000 1.075 78 L CA 1.077 55.928 54.840 0.019 0.000 0.752 78 L CB -0.360 41.721 42.059 0.037 0.000 0.891 78 L HN 0.296 nan 8.230 nan 0.000 0.432 79 L N -0.423 120.780 121.223 -0.033 0.000 2.330 79 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 79 L C -2.253 174.555 176.870 -0.104 0.000 1.013 79 L CA -1.822 52.982 54.840 -0.059 0.000 0.816 79 L CB 2.006 44.023 42.059 -0.070 0.000 1.287 79 L HN -0.227 nan 8.230 nan 0.000 0.435 80 P HA 0.191 nan 4.420 nan 0.000 0.284 80 P C -0.106 177.139 177.300 -0.091 0.000 1.258 80 P CA -0.297 62.789 63.100 -0.023 0.000 0.824 80 P CB 1.115 32.833 31.700 0.030 0.000 1.038 81 F N -0.114 119.850 119.950 0.023 0.000 2.317 81 F HA 0.105 4.632 4.527 0.000 0.000 0.293 81 F C 1.759 177.571 175.800 0.020 0.000 1.085 81 F CA 1.270 59.282 58.000 0.021 0.000 1.390 81 F CB 0.278 39.288 39.000 0.016 0.000 1.077 81 F HN 0.318 nan 8.300 nan 0.000 0.517 82 T N -0.817 113.866 114.554 0.214 0.000 2.711 82 T HA 0.512 4.862 4.350 -0.000 0.000 0.302 82 T C -2.148 172.605 174.700 0.088 0.000 1.373 82 T CA -0.664 61.511 62.100 0.125 0.000 1.000 82 T CB 1.625 70.561 68.868 0.113 0.000 1.483 82 T HN 0.220 nan 8.240 nan 0.000 0.499 83 E N 1.147 121.384 120.200 0.061 0.000 2.552 83 E HA 0.340 4.690 4.350 -0.000 0.000 0.297 83 E C -1.362 175.259 176.600 0.035 0.000 1.038 83 E CA -1.269 55.158 56.400 0.045 0.000 0.856 83 E CB 0.729 30.453 29.700 0.039 0.000 1.222 83 E HN 0.331 nan 8.360 nan 0.000 0.422 84 K N 1.387 121.804 120.400 0.028 0.000 2.397 84 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 84 K C 0.247 176.859 176.600 0.019 0.000 0.982 84 K CA -0.455 55.845 56.287 0.022 0.000 0.931 84 K CB 0.443 32.953 32.500 0.018 0.000 0.943 84 K HN 0.577 nan 8.250 nan 0.000 0.501 85 L N 0.921 122.154 121.223 0.017 0.000 2.395 85 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 85 L C -0.765 176.113 176.870 0.012 0.000 1.133 85 L CA -0.218 54.630 54.840 0.014 0.000 0.812 85 L CB 1.223 43.290 42.059 0.013 0.000 1.125 85 L HN 0.253 nan 8.230 nan 0.000 0.452 86 V N 4.943 124.864 119.914 0.010 0.000 2.417 86 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 86 V C 0.044 176.142 176.094 0.007 0.000 1.024 86 V CA -0.902 61.403 62.300 0.008 0.000 0.861 86 V CB 0.945 32.772 31.823 0.007 0.000 0.985 86 V HN 0.906 nan 8.190 nan 0.000 0.436 87 R N 3.021 123.525 120.500 0.006 0.000 1.756 87 R HA -0.139 4.201 4.340 -0.000 0.000 0.379 87 R C -0.502 175.801 176.300 0.005 0.000 1.251 87 R CA 0.283 56.386 56.100 0.005 0.000 1.119 87 R CB -0.037 30.266 30.300 0.004 0.000 3.262 87 R HN 0.751 nan 8.270 nan 0.000 0.487 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543